============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 20 0.900 26.693 -0.251 15.022 -99.200 -91.000 TYR 24 0.840 30.390 -1.648 6.283 -99.200 -91.000 HIS 32 0.900 34.498 -3.275 -8.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA20 MET 1 HA 0.01 -0.08 0.17 -0.75 4.52 3.86 1dgzA20 MET 1 HB2 0.00 -0.09 0.24 -0.04 2.15 2.26 1dgzA20 MET 1 HB3 -0.01 0.03 0.19 -0.04 2.03 2.20 1dgzA20 MET 1 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.54 1dgzA20 MET 1 HG3 0.00 0.07 -0.10 -0.04 2.56 2.49 1dgzA20 MET 1 HE3 -0.00 -0.07 -0.19 -0.04 2.10 1.79 1dgzA20 LYS 2 H 0.01 0.06 0.09 -0.55 8.42 8.03 1dgzA20 LYS 2 HA 0.01 0.07 0.45 -0.75 4.32 4.10 1dgzA20 LYS 2 HB2 0.02 0.05 0.23 -0.04 1.87 2.12 1dgzA20 LYS 2 HB3 0.02 -0.10 0.26 -0.04 1.79 1.92 1dgzA20 LYS 2 HG2 0.02 -0.02 0.12 -0.04 1.46 1.54 1dgzA20 LYS 2 HG3 0.01 0.06 0.13 -0.04 1.46 1.62 1dgzA20 LYS 2 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 1dgzA20 LYS 2 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1dgzA20 LYS 2 HE2 0.02 0.04 -0.13 -0.04 2.99 2.87 1dgzA20 LYS 2 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1dgzA20 VAL 3 H 0.01 0.02 0.16 -0.55 8.24 7.88 1dgzA20 VAL 3 HA 0.01 0.04 0.36 -0.75 4.13 3.78 1dgzA20 VAL 3 HB 0.01 0.01 0.16 -0.04 2.12 2.26 1dgzA20 VAL 3 HG13 0.01 -0.03 0.00 -0.04 0.97 0.91 1dgzA20 VAL 3 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1dgzA20 ARG 4 H 0.00 0.08 0.12 -0.55 8.46 8.11 1dgzA20 ARG 4 HA 0.00 0.17 0.48 -0.75 4.34 4.24 1dgzA20 ARG 4 HB2 0.00 -0.02 0.18 -0.04 1.90 2.03 1dgzA20 ARG 4 HB3 0.00 -0.05 0.25 -0.04 1.80 1.97 1dgzA20 ARG 4 HG2 -0.00 0.08 0.06 -0.04 1.67 1.77 1dgzA20 ARG 4 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 1dgzA20 ARG 4 HD2 0.00 -0.06 0.07 -0.04 3.22 3.20 1dgzA20 ARG 4 HD3 -0.00 0.08 -0.06 -0.04 3.22 3.20 1dgzA20 ALA 5 H 0.01 0.49 0.13 -0.55 8.40 8.47 1dgzA20 ALA 5 HA 0.01 0.14 0.54 -0.75 4.34 4.27 1dgzA20 ALA 5 HB3 0.02 -0.01 0.08 -0.04 1.41 1.45 1dgzA20 SER 6 H 0.01 0.09 -0.02 -0.55 8.46 8.00 1dgzA20 SER 6 HA 0.00 0.15 0.47 -0.75 4.49 4.35 1dgzA20 SER 6 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.99 1dgzA20 SER 6 HB3 0.00 0.18 -0.23 -0.04 3.93 3.84 1dgzA20 VAL 7 H 0.01 0.05 -0.03 -0.55 8.24 7.72 1dgzA20 VAL 7 HA 0.02 0.02 0.31 -0.75 4.13 3.72 1dgzA20 VAL 7 HB 0.04 0.08 -0.21 -0.04 2.12 1.99 1dgzA20 VAL 7 HG13 0.04 -0.04 -0.25 -0.04 0.97 0.69 1dgzA20 VAL 7 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.80 1dgzA20 LYS 8 H 0.00 0.12 0.21 -0.55 8.42 8.20 1dgzA20 LYS 8 HA -0.00 0.11 0.85 -0.75 4.32 4.52 1dgzA20 LYS 8 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 1dgzA20 LYS 8 HB3 -0.01 0.07 0.00 -0.04 1.79 1.81 1dgzA20 LYS 8 HG2 -0.02 -0.09 0.18 -0.04 1.46 1.49 1dgzA20 LYS 8 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.41 1dgzA20 LYS 8 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1dgzA20 LYS 8 HD3 -0.00 0.25 0.13 -0.04 1.68 2.01 1dgzA20 LYS 8 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1dgzA20 LYS 8 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1dgzA20 ARG 9 H -0.01 0.10 0.09 -0.55 8.46 8.09 1dgzA20 ARG 9 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1dgzA20 ARG 9 HB2 -0.01 0.06 -0.03 -0.04 1.90 1.87 1dgzA20 ARG 9 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 1dgzA20 ARG 9 HG2 0.02 -0.00 -0.07 -0.04 1.67 1.58 1dgzA20 ARG 9 HG3 0.00 0.03 0.06 -0.04 1.67 1.73 1dgzA20 ARG 9 HD2 0.01 0.07 -0.10 -0.04 3.22 3.17 1dgzA20 ARG 9 HD3 0.02 -0.08 -0.41 -0.04 3.22 2.72 1dgzA20 ILE 10 H -0.16 -0.03 0.16 -0.55 8.25 7.67 1dgzA20 ILE 10 HA -0.17 0.24 0.83 -0.75 4.18 4.32 1dgzA20 ILE 10 HB -1.39 -0.16 0.18 -0.04 1.89 0.48 1dgzA20 ILE 10 HG12 -0.17 0.06 -0.06 -0.04 1.49 1.27 1dgzA20 ILE 10 HG13 -0.19 0.09 -0.11 -0.04 1.21 0.95 1dgzA20 ILE 10 HG23 -0.40 0.00 -0.11 -0.04 0.93 0.37 1dgzA20 ILE 10 HD13 -0.11 -0.00 -0.04 -0.04 0.88 0.69 1dgzA20 CYS 11 H -0.25 -0.02 0.15 -0.55 8.50 7.83 1dgzA20 CYS 11 HA -0.01 0.27 0.70 -0.75 4.58 4.78 1dgzA20 CYS 11 HB2 0.09 0.04 0.15 -0.04 2.97 3.20 1dgzA20 CYS 11 HB3 0.24 0.05 0.07 -0.04 2.97 3.29 1dgzA20 ASP 12 H 0.03 0.18 0.11 -0.55 8.40 8.17 1dgzA20 ASP 12 HA 0.01 0.17 0.47 -0.75 4.63 4.53 1dgzA20 ASP 12 HB2 0.01 -0.02 0.15 -0.04 2.71 2.82 1dgzA20 ASP 12 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 1dgzA20 LYS 13 H 0.07 -0.04 -0.87 -0.55 8.42 7.02 1dgzA20 LYS 13 HA 0.03 0.28 0.84 -0.75 4.32 4.72 1dgzA20 LYS 13 HB2 0.06 -0.11 -0.05 -0.04 1.87 1.73 1dgzA20 LYS 13 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 1dgzA20 LYS 13 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1dgzA20 LYS 13 HG3 0.02 0.27 -0.22 -0.04 1.46 1.50 1dgzA20 LYS 13 HD2 0.02 0.05 -0.09 -0.04 1.69 1.63 1dgzA20 LYS 13 HD3 0.04 -0.11 -0.11 -0.04 1.68 1.46 1dgzA20 LYS 13 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.89 1dgzA20 LYS 13 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1dgzA20 CYS 14 H 0.06 0.16 -0.00 -0.55 8.50 8.17 1dgzA20 CYS 14 HA 0.08 0.05 0.58 -0.75 4.58 4.53 1dgzA20 CYS 14 HB2 0.05 0.04 -0.08 -0.04 2.97 2.94 1dgzA20 CYS 14 HB3 0.10 0.11 -0.05 -0.04 2.97 3.09 1dgzA20 LYS 15 H 0.05 0.30 -0.01 -0.55 8.42 8.21 1dgzA20 LYS 15 HA 0.03 0.10 0.76 -0.75 4.32 4.46 1dgzA20 LYS 15 HB2 0.04 0.19 0.14 -0.04 1.87 2.19 1dgzA20 LYS 15 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.73 1dgzA20 LYS 15 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 1dgzA20 LYS 15 HG3 0.03 0.06 -0.41 -0.04 1.46 1.09 1dgzA20 LYS 15 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 1dgzA20 LYS 15 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1dgzA20 LYS 15 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1dgzA20 LYS 15 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1dgzA20 VAL 16 H 0.03 0.15 0.10 -0.55 8.24 7.97 1dgzA20 VAL 16 HA 0.06 0.22 0.77 -0.75 4.13 4.42 1dgzA20 VAL 16 HB 0.01 -0.06 0.18 -0.04 2.12 2.22 1dgzA20 VAL 16 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 1dgzA20 VAL 16 HG23 0.02 -0.02 0.00 -0.04 0.95 0.92 1dgzA20 ILE 17 H 0.08 0.17 0.16 -0.55 8.25 8.10 1dgzA20 ILE 17 HA 0.02 0.21 0.83 -0.75 4.18 4.49 1dgzA20 ILE 17 HB 0.25 -0.08 0.01 -0.04 1.89 2.03 1dgzA20 ILE 17 HG12 0.08 0.09 -0.24 -0.04 1.49 1.37 1dgzA20 ILE 17 HG13 0.13 0.01 -0.19 -0.04 1.21 1.11 1dgzA20 ILE 17 HG23 0.10 0.02 -0.06 -0.04 0.93 0.95 1dgzA20 ILE 17 HD13 0.15 -0.00 -0.05 -0.04 0.88 0.93 1dgzA20 ARG 18 H -0.03 0.20 0.15 -0.55 8.46 8.22 1dgzA20 ARG 18 HA -0.18 0.21 1.00 -0.75 4.34 4.61 1dgzA20 ARG 18 HB2 -0.04 -0.04 0.16 -0.04 1.90 1.94 1dgzA20 ARG 18 HB3 -0.07 0.05 0.03 -0.04 1.80 1.77 1dgzA20 ARG 18 HG2 -0.07 0.11 -0.49 -0.04 1.67 1.18 1dgzA20 ARG 18 HG3 -0.04 -0.00 -0.14 -0.04 1.67 1.45 1dgzA20 ARG 18 HD2 -0.06 0.04 -0.05 -0.04 3.22 3.11 1dgzA20 ARG 18 HD3 -0.04 -0.00 -0.07 -0.04 3.22 3.07 1dgzA20 ARG 19 H -0.24 0.92 0.27 -0.55 8.46 8.85 1dgzA20 ARG 19 HA -0.01 0.19 0.84 -0.75 4.34 4.61 1dgzA20 ARG 19 HB2 -0.05 -0.03 -0.21 -0.04 1.90 1.57 1dgzA20 ARG 19 HB3 0.02 0.05 0.02 -0.04 1.80 1.84 1dgzA20 ARG 19 HG2 0.26 -0.04 0.17 -0.04 1.67 2.02 1dgzA20 ARG 19 HG3 0.19 0.05 0.02 -0.04 1.67 1.88 1dgzA20 ARG 19 HD2 0.33 0.03 -0.02 -0.04 3.22 3.52 1dgzA20 ARG 19 HD3 0.25 -0.00 0.05 -0.04 3.22 3.48 1dgzA20 HIS 20 H 0.32 0.14 0.12 -0.55 8.41 8.44 1dgzA20 HIS 20 HA -0.01 0.05 0.36 -0.75 4.63 4.27 1dgzA20 HIS 20 HB2 0.03 -0.02 0.19 -0.04 3.26 3.43 1dgzA20 HIS 20 HB3 0.01 0.06 0.15 -0.04 3.20 3.37 1dgzA20 HIS 20 HD2 0.03 -0.05 0.11 -0.04 6.97 7.03 1dgzA20 HIS 20 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 1dgzA20 GLY 21 H -0.04 0.22 0.43 -0.55 8.43 8.48 1dgzA20 GLY 21 HA2 -0.03 0.01 0.38 -0.51 4.01 3.85 1dgzA20 GLY 21 HA3 0.00 0.01 0.39 -0.51 4.01 3.89 1dgzA20 ARG 22 H -0.04 0.04 -1.34 -0.55 8.46 6.56 1dgzA20 ARG 22 HA -0.06 0.19 0.87 -0.75 4.34 4.59 1dgzA20 ARG 22 HB2 0.01 -0.09 -0.15 -0.04 1.90 1.63 1dgzA20 ARG 22 HB3 -0.04 0.03 -0.10 -0.04 1.80 1.65 1dgzA20 ARG 22 HG2 0.06 0.02 0.06 -0.04 1.67 1.77 1dgzA20 ARG 22 HG3 0.02 0.08 -0.22 -0.04 1.67 1.52 1dgzA20 ARG 22 HD2 0.06 -0.07 -0.01 -0.04 3.22 3.16 1dgzA20 ARG 22 HD3 0.09 0.18 0.00 -0.04 3.22 3.45 1dgzA20 VAL 23 H -0.14 0.28 0.18 -0.55 8.24 8.01 1dgzA20 VAL 23 HA -0.39 0.27 1.05 -0.75 4.13 4.31 1dgzA20 VAL 23 HB -0.07 -0.12 0.09 -0.04 2.12 1.98 1dgzA20 VAL 23 HG13 -0.06 0.03 0.10 -0.04 0.97 1.00 1dgzA20 VAL 23 HG23 -0.09 0.02 -0.18 -0.04 0.95 0.66 1dgzA20 TYR 24 H -0.14 0.52 0.37 -0.55 8.29 8.49 1dgzA20 TYR 24 HA 0.01 0.18 1.10 -0.75 4.56 5.11 1dgzA20 TYR 24 HB2 0.02 -0.09 0.06 -0.04 3.06 3.00 1dgzA20 TYR 24 HB3 0.01 -0.01 0.15 -0.04 2.98 3.10 1dgzA20 TYR 24 HD2 0.02 0.04 -0.07 -0.04 7.15 7.10 1dgzA20 TYR 24 HE2 0.02 0.02 -0.15 -0.04 6.85 6.70 1dgzA20 VAL 25 H 0.17 0.33 0.21 -0.55 8.24 8.40 1dgzA20 VAL 25 HA 0.08 0.11 0.60 -0.75 4.13 4.16 1dgzA20 VAL 25 HB 0.07 -0.13 0.22 -0.04 2.12 2.24 1dgzA20 VAL 25 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1dgzA20 VAL 25 HG23 0.05 -0.01 -0.42 -0.04 0.95 0.53 1dgzA20 ILE 26 H 0.08 0.65 0.25 -0.55 8.25 8.68 1dgzA20 ILE 26 HA 0.03 0.13 0.89 -0.75 4.18 4.48 1dgzA20 ILE 26 HB 0.02 0.03 0.02 -0.04 1.89 1.92 1dgzA20 ILE 26 HG12 0.06 0.18 0.17 -0.04 1.49 1.86 1dgzA20 ILE 26 HG13 0.04 -0.03 0.07 -0.04 1.21 1.24 1dgzA20 ILE 26 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 1dgzA20 ILE 26 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1dgzA20 CYS 27 H 0.02 0.27 0.07 -0.55 8.50 8.31 1dgzA20 CYS 27 HA 0.04 0.26 0.85 -0.75 4.58 4.98 1dgzA20 CYS 27 HB2 0.12 -0.05 -0.22 -0.04 2.97 2.78 1dgzA20 CYS 27 HB3 0.03 0.20 -0.04 -0.04 2.97 3.12 1dgzA20 GLU 28 H 0.00 0.27 0.09 -0.55 8.60 8.42 1dgzA20 GLU 28 HA -0.02 0.07 0.33 -0.75 4.29 3.91 1dgzA20 GLU 28 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 1dgzA20 GLU 28 HB3 -0.02 -0.09 0.11 -0.04 1.99 1.95 1dgzA20 GLU 28 HG2 -0.03 -0.02 -0.15 -0.04 2.34 2.10 1dgzA20 GLU 28 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 1dgzA20 ASN 29 H -0.10 -0.03 -0.33 -0.55 8.53 7.52 1dgzA20 ASN 29 HA -0.12 0.19 0.60 -0.75 4.76 4.68 1dgzA20 ASN 29 HB2 -0.19 0.07 0.04 -0.04 2.88 2.76 1dgzA20 ASN 29 HB3 -0.45 -0.08 0.08 -0.04 2.79 2.31 1dgzA20 ASN 29 HD21 -0.75 -0.01 -0.03 -0.04 7.03 6.20 1dgzA20 ASN 29 HD22 -0.32 0.06 -0.05 -0.04 7.74 7.40 1dgzA20 PRO 30 HA -0.04 0.14 0.40 -0.51 4.44 4.43 1dgzA20 PRO 30 HB2 -0.03 0.04 0.04 -0.04 2.28 2.30 1dgzA20 PRO 30 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 1dgzA20 PRO 30 HG2 -0.05 0.00 0.07 -0.04 2.03 2.01 1dgzA20 PRO 30 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 1dgzA20 PRO 30 HD2 -0.09 0.02 0.27 -0.04 3.68 3.84 1dgzA20 PRO 30 HD3 -0.06 0.34 0.31 -0.04 3.65 4.20 1dgzA20 LYS 31 H -0.16 0.06 -0.42 -0.55 8.42 7.35 1dgzA20 LYS 31 HA 0.03 0.13 0.42 -0.75 4.32 4.14 1dgzA20 LYS 31 HB2 -0.14 -0.05 -0.03 -0.04 1.87 1.61 1dgzA20 LYS 31 HB3 0.11 0.05 0.05 -0.04 1.79 1.96 1dgzA20 LYS 31 HG2 -0.06 -0.07 0.02 -0.04 1.46 1.31 1dgzA20 LYS 31 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1dgzA20 LYS 31 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 1dgzA20 LYS 31 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1dgzA20 LYS 31 HE2 0.05 -0.01 0.01 -0.04 2.99 3.01 1dgzA20 LYS 31 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1dgzA20 HIS 32 H -0.10 0.31 -0.49 -0.55 8.41 7.58 1dgzA20 HIS 32 HA 0.01 0.20 0.68 -0.75 4.63 4.77 1dgzA20 HIS 32 HB2 0.01 0.08 0.01 -0.04 3.26 3.31 1dgzA20 HIS 32 HB3 0.01 -0.11 0.13 -0.04 3.20 3.19 1dgzA20 HIS 32 HD2 0.01 -0.08 0.03 -0.04 6.97 6.88 1dgzA20 HIS 32 HE1 0.00 0.07 -0.08 -0.04 7.75 7.70 1dgzA20 LYS 33 H 0.06 0.33 -0.39 -0.55 8.42 7.87 1dgzA20 LYS 33 HA 0.05 0.40 0.79 -0.75 4.32 4.80 1dgzA20 LYS 33 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 1dgzA20 LYS 33 HB3 0.01 -0.07 0.19 -0.04 1.79 1.87 1dgzA20 LYS 33 HG2 0.02 0.14 0.23 -0.04 1.46 1.81 1dgzA20 LYS 33 HG3 0.01 -0.07 0.06 -0.04 1.46 1.41 1dgzA20 LYS 33 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.62 1dgzA20 LYS 33 HD3 -0.01 -0.09 0.18 -0.04 1.68 1.72 1dgzA20 LYS 33 HE2 0.00 0.11 0.04 -0.04 2.99 3.10 1dgzA20 LYS 33 HE3 0.00 -0.05 0.04 -0.04 2.99 2.94 1dgzA20 GLN 34 H 0.06 0.40 0.35 -0.55 8.47 8.74 1dgzA20 GLN 34 HA 0.04 0.15 0.69 -0.75 4.36 4.49 1dgzA20 GLN 34 HB2 0.05 -0.05 -0.13 -0.04 2.15 1.98 1dgzA20 GLN 34 HB3 0.04 -0.06 -0.03 -0.04 2.02 1.93 1dgzA20 GLN 34 HG2 0.04 0.29 -0.54 -0.04 2.40 2.15 1dgzA20 GLN 34 HG3 0.06 0.12 -0.69 -0.04 2.39 1.84 1dgzA20 GLN 34 HE21 0.03 -0.10 -0.10 -0.04 6.97 6.76 1dgzA20 GLN 34 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1dgzA20 ARG 35 H 0.06 0.22 0.04 -0.55 8.46 8.23 1dgzA20 ARG 35 HA 0.30 0.14 1.08 -0.75 4.34 5.10 1dgzA20 ARG 35 HB2 0.04 -0.03 -0.11 -0.04 1.90 1.76 1dgzA20 ARG 35 HB3 0.07 -0.02 0.11 -0.04 1.80 1.92 1dgzA20 ARG 35 HG2 0.49 0.27 -0.07 -0.04 1.67 2.33 1dgzA20 ARG 35 HG3 0.18 -0.07 -0.06 -0.04 1.67 1.68 1dgzA20 ARG 35 HD2 0.10 -0.03 -0.07 -0.04 3.22 3.17 1dgzA20 ARG 35 HD3 0.16 0.08 -0.20 -0.04 3.22 3.22 1dgzA20 GLN 36 H 0.10 0.27 0.05 -0.55 8.47 8.34 1dgzA20 GLN 36 HA 0.04 -0.11 0.38 -0.75 4.36 3.91 1dgzA20 GLN 36 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 1dgzA20 GLN 36 HB3 -0.02 -0.10 0.13 -0.04 2.02 1.99 1dgzA20 GLN 36 HG2 0.00 0.07 -0.09 -0.04 2.40 2.35 1dgzA20 GLN 36 HG3 0.01 -0.32 -0.19 -0.04 2.39 1.85 1dgzA20 GLN 36 HE21 -0.01 0.11 -0.07 -0.04 6.97 6.96 1dgzA20 GLN 36 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 1dgzA20 GLY 37 H 0.03 0.04 0.13 -0.55 8.43 8.09 1dgzA20 GLY 37 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 1dgzA20 GLY 37 HA3 0.03 0.19 0.61 -0.51 4.01 4.33